Cyclobis(N-methylphenylalanine)
| Internal ID | 383b6b39-dcb8-4766-8a08-b68ac07e46a8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3,6-dibenzyl-1,4-dimethylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O2/c1-21-17(13-15-9-5-3-6-10-15)20(24)22(2)18(19(21)23)14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1 |
| InChI Key | KNKXKVUFAHAVOL-ROUUACIJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C20H22N2O2 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.168127949 g/mol |
| Topological Polar Surface Area (TPSA) | 40.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 61125-52-8 |
| (3S,6S)-3,6-dibenzyl-1,4-dimethylpiperazine-2,5-dione |
| c(Nme-phe) |
| Cyclobis-N-methyl-L-phenylalanine |
| CHEMBL422955 |
| SCHEMBL23873935 |
| DTXSID80210009 |
| 2,5-Piperazinedione, 1,4-dimethyl-3,6-bis(phenylmethyl)-, (3S-cis)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9543 | 95.43% |
| Caco-2 | + | 0.9356 | 93.56% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7170 | 71.70% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9308 | 93.08% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6781 | 67.81% |
| BSEP inhibitior | + | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | - | 0.5588 | 55.88% |
| P-glycoprotein substrate | - | 0.9375 | 93.75% |
| CYP3A4 substrate | - | 0.6177 | 61.77% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8000 | 80.00% |
| CYP3A4 inhibition | - | 0.9061 | 90.61% |
| CYP2C9 inhibition | - | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.9624 | 96.24% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.7737 | 77.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6460 | 64.60% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9851 | 98.51% |
| Skin irritation | - | 0.6621 | 66.21% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8446 | 84.46% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6801 | 68.01% |
| skin sensitisation | - | 0.9010 | 90.10% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8587 | 85.87% |
| Nephrotoxicity | - | 0.5935 | 59.35% |
| Acute Oral Toxicity (c) | III | 0.7182 | 71.82% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.5905 | 59.05% |
| Thyroid receptor binding | - | 0.6989 | 69.89% |
| Glucocorticoid receptor binding | + | 0.6605 | 66.05% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | - | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6019 | 60.19% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.67% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.66% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.24% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.93% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6454124 |
| LOTUS | LTS0181275 |
| wikiData | Q83084534 |